Compound Detail

CHEMBL2381465

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COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1c(-c2cccnc2)nc2sc(C)cn12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2381465
Phase	Preclinical
Structure Type	MOL
InChI Key	JYBYAFRBMWDAFK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

438.5

MW (Da)

3.35

ALogP

HBA

HBD

94.8

PSA (Å²)

0.62

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.66

Ki 2 meas. best 8.32

EC50 1 meas. best 4.9

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	8.32	7.775	4.8	2
Unchecked CHEMBL612545	IC50	7.66	7.33	22.0	2
NON-PROTEIN TARGET CHEMBL3879801	EC50	4.9	4.9	12460.0	1
Ileum CHEMBL613680	IC50	4.8	4.8	15960.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	4.8	nM	8.32	Displacement of [3H]-PN200-110 from L-type calcium channel in Hartley guinea pig...	23586669
Unchecked	IC50	=	22.0	nM	7.66	Displacement of [3H]-PN200-110 from L-type calcium channel in Hartley guinea pig...	23586669
Unchecked	Ki	=	59.0	nM	7.23	Displacement of [3H]-PN200-110 from L-type calcium channel dihydropyridine bindi...	23586669
Unchecked	IC50	=	100.0	nM	7.0	Displacement of [3H]-PN200-110 from L-type calcium channel dihydropyridine bindi...	23586669
NON-PROTEIN TARGET	EC50	=	12460.0	nM	4.9	Negative chronotropic activity in guinea pig right atrium assessed as decrease i...	23586669
Ileum	IC50	=	15960.0	nM	4.8	Relaxant activity in potassium depolarized guinea pig ileum longitudinal smooth ...	23586669

PubMed	DOI	Target Context	# Activities
23586669	10.1021/jm301839q	Unchecked	8
23586669	10.1021/jm301839q	NON-PROTEIN TARGET	3
23586669	10.1021/jm301839q	Ileum	2
23586669	10.1021/jm301839q	Aorta	1

Data from ChEMBL 36 via Core Engine